P LATTICE,NONEQUIV.ATOMS 5 62 Pnma MODE OF CALC=RELA unit=bohr 21.939720 13.349025 17.648152 90.000000 90.000000 90.000000 ATOM -1: X=0.18019000 Y=0.25000000 Z=0.66611000 MULT= 4 ISPLIT= 8 -1: X=0.81981000 Y=0.75000000 Z=0.33389000 -1: X=0.68019000 Y=0.25000000 Z=0.83389000 -1: X=0.31981000 Y=0.75000000 Z=0.16611000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.07129000 Y=0.25000000 Z=0.19293000 MULT= 4 ISPLIT= 8 -2: X=0.92871000 Y=0.75000000 Z=0.80707000 -2: X=0.57129000 Y=0.25000000 Z=0.30707000 -2: X=0.42871000 Y=0.75000000 Z=0.69293000 Ga NPT= 781 R0=.000050000 RMT= 2.12 Z: 31.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.40640000 Y=0.25000000 Z=0.41370000 MULT= 4 ISPLIT= 8 -3: X=0.59360000 Y=0.75000000 Z=0.58630000 -3: X=0.90640000 Y=0.25000000 Z=0.08630000 -3: X=0.09360000 Y=0.75000000 Z=0.91370000 Cl NPT= 781 R0=.000100000 RMT= 1.92 Z: 17.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.21640000 Y=0.25000000 Z=0.04920000 MULT= 4 ISPLIT= 8 -4: X=0.78360000 Y=0.75000000 Z=0.95080000 -4: X=0.71640000 Y=0.25000000 Z=0.45080000 -4: X=0.28360000 Y=0.75000000 Z=0.54920000 Cl NPT= 781 R0=.000100000 RMT= 1.92 Z: 17.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.08410000 Y=0.00260000 Z=0.33050000 MULT= 8 ISPLIT= 8 -5: X=0.91590000 Y=0.99740000 Z=0.66950000 -5: X=0.58410000 Y=0.00260000 Z=0.16950000 -5: X=0.41590000 Y=0.99740000 Z=0.83050000 -5: X=0.41590000 Y=0.50260000 Z=0.83050000 -5: X=0.58410000 Y=0.49740000 Z=0.16950000 -5: X=0.91590000 Y=0.50260000 Z=0.66950000 -5: X=0.08410000 Y=0.49740000 Z=0.33050000 Cl NPT= 781 R0=.000100000 RMT= 1.92 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000